REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p72_1_A DATA FIRST_RESID 4 DATA SEQUENCE PCITILSGHF XXXTIYARKT KELVEEYCSI HGYNFYYEES EPLETEEHAL DATA SEQUENCE HFRRSWIIQQ AAEKFPSTEW FLWLDSDVYV NPKNKNKPIT SFIDLSDPNI DATA SEQUENCE LYHTFHEAPW GSYPINTGVK FVHKDALEIE KIVWSLRNEA PWNTFPYEQK DATA SEQUENCE TVYEYVFPRI PGRYIVHDPY TLNCIVKAYP EHVKDALFVH MCGXSRAERD DATA SEQUENCE EHM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.402 177.300 0.170 0.000 1.155 4 P CA 0.000 63.212 63.100 0.186 0.000 0.800 4 P CB 0.000 31.900 31.700 0.334 0.000 0.726 5 C N 1.287 120.656 119.300 0.115 0.000 2.619 5 C HA 0.534 4.966 4.460 -0.047 0.000 0.389 5 C C 0.473 175.481 174.990 0.031 0.000 1.314 5 C CA -0.242 58.815 59.018 0.066 0.000 1.678 5 C CB -2.399 25.341 27.740 0.000 0.000 2.398 5 C HN 0.284 nan 8.230 nan 0.000 0.582 6 I N 5.814 126.411 120.570 0.046 0.000 2.412 6 I HA 0.341 4.483 4.170 -0.047 0.000 0.296 6 I C 0.301 176.341 176.117 -0.129 0.000 0.987 6 I CA 0.130 61.389 61.300 -0.067 0.000 1.180 6 I CB 2.016 39.846 38.000 -0.285 0.000 1.340 6 I HN 0.508 nan 8.210 nan 0.000 0.455 7 T N 6.674 121.104 114.554 -0.206 0.000 2.791 7 T HA 0.546 4.868 4.350 -0.047 0.000 0.288 7 T C -0.112 174.570 174.700 -0.029 0.000 0.999 7 T CA -0.358 61.629 62.100 -0.189 0.000 0.952 7 T CB 0.729 69.429 68.868 -0.279 0.000 0.938 7 T HN 0.244 nan 8.240 nan 0.000 0.444 8 I N 5.255 125.850 120.570 0.041 0.000 2.365 8 I HA 0.487 4.630 4.170 -0.047 0.000 0.291 8 I C -0.075 176.117 176.117 0.125 0.000 1.004 8 I CA -0.836 60.515 61.300 0.086 0.000 1.311 8 I CB 0.930 39.026 38.000 0.161 0.000 1.401 8 I HN 0.482 nan 8.210 nan 0.000 0.491 9 L N 3.634 124.905 121.223 0.081 0.000 2.354 9 L HA 0.924 5.236 4.340 -0.047 0.000 0.264 9 L C -0.449 176.316 176.870 -0.175 0.000 1.008 9 L CA -0.310 54.585 54.840 0.090 0.000 0.819 9 L CB 2.085 44.332 42.059 0.314 0.000 1.339 9 L HN 0.555 nan 8.230 nan 0.000 0.420 10 S N 0.233 115.784 115.700 -0.248 0.000 2.727 10 S HA 0.962 5.404 4.470 -0.047 0.000 0.278 10 S C -1.052 173.236 174.600 -0.520 0.000 1.186 10 S CA -0.001 57.814 58.200 -0.641 0.000 0.836 10 S CB 1.776 64.759 63.200 -0.361 0.000 1.186 10 S HN 1.447 nan 8.310 nan 0.000 0.499 11 G N 0.113 108.595 108.800 -0.530 0.000 2.655 11 G HA2 0.592 4.524 3.960 -0.047 0.000 0.296 11 G HA3 0.592 4.524 3.960 -0.047 0.000 0.296 11 G C -2.124 172.674 174.900 -0.170 0.000 1.485 11 G CA -0.389 44.388 45.100 -0.538 0.000 0.869 11 G HN 0.934 nan 8.290 nan 0.000 0.540 12 H N 0.155 119.083 119.070 -0.237 0.000 3.137 12 H HA 0.538 5.065 4.556 -0.049 0.000 0.336 12 H C -1.722 173.679 175.328 0.121 0.000 1.055 12 H CA -0.598 55.468 56.048 0.030 0.000 1.349 12 H CB 1.541 31.353 29.762 0.084 0.000 1.939 12 H HN 0.593 nan 8.280 nan 0.000 0.487 18 I N 1.603 122.078 120.570 -0.158 0.000 2.113 18 I HA -0.218 3.924 4.170 -0.047 0.000 0.238 18 I C 2.585 178.630 176.117 -0.120 0.000 1.070 18 I CA 1.776 63.014 61.300 -0.103 0.000 1.332 18 I CB -0.440 37.544 38.000 -0.025 0.000 1.044 18 I HN 0.867 nan 8.210 nan 0.000 0.402 19 Y N 1.944 122.205 120.300 -0.065 0.000 2.151 19 Y HA -0.253 4.274 4.550 -0.039 0.000 0.284 19 Y C 2.420 178.262 175.900 -0.095 0.000 1.166 19 Y CA 0.967 59.031 58.100 -0.060 0.000 1.163 19 Y CB -1.362 37.089 38.460 -0.014 0.000 0.974 19 Y HN 0.065 nan 8.280 nan 0.000 0.511 20 A N 0.910 123.233 122.820 -0.827 0.000 2.015 20 A HA -0.120 4.173 4.320 -0.047 0.000 0.219 20 A C 2.473 179.872 177.584 -0.309 0.000 1.163 20 A CA 1.461 53.082 52.037 -0.692 0.000 0.646 20 A CB -0.817 17.261 19.000 -1.536 0.000 0.806 20 A HN 0.595 nan 8.150 nan 0.000 0.448 21 R N -0.348 119.988 120.500 -0.274 0.000 2.090 21 R HA -0.074 4.239 4.340 -0.047 0.000 0.228 21 R C 1.842 178.066 176.300 -0.127 0.000 1.110 21 R CA 1.275 57.270 56.100 -0.176 0.000 0.973 21 R CB -0.094 30.116 30.300 -0.150 0.000 0.869 21 R HN 0.265 nan 8.270 nan 0.000 0.440 22 K N 0.042 120.386 120.400 -0.093 0.000 2.057 22 K HA -0.095 4.197 4.320 -0.047 0.000 0.206 22 K C 2.184 178.762 176.600 -0.036 0.000 1.050 22 K CA 1.971 58.221 56.287 -0.063 0.000 0.935 22 K CB -0.563 31.908 32.500 -0.049 0.000 0.715 22 K HN 0.427 nan 8.250 nan 0.000 0.439 23 T N -0.162 114.404 114.554 0.018 0.000 2.746 23 T HA -0.163 4.159 4.350 -0.047 0.000 0.267 23 T C 2.031 176.757 174.700 0.043 0.000 1.039 23 T CA 1.390 63.544 62.100 0.090 0.000 1.142 23 T CB -0.091 68.883 68.868 0.178 0.000 0.866 23 T HN 0.191 nan 8.240 nan 0.000 0.444 24 K N 1.156 121.547 120.400 -0.014 0.000 2.001 24 K HA -0.229 4.063 4.320 -0.047 0.000 0.214 24 K C 2.423 178.911 176.600 -0.187 0.000 1.050 24 K CA 1.998 58.223 56.287 -0.103 0.000 0.934 24 K CB -0.291 32.005 32.500 -0.340 0.000 0.718 24 K HN 0.550 nan 8.250 nan 0.000 0.443 25 E N 0.540 120.643 120.200 -0.162 0.000 2.065 25 E HA -0.239 4.083 4.350 -0.047 0.000 0.201 25 E C 2.135 178.657 176.600 -0.130 0.000 1.016 25 E CA 1.940 58.247 56.400 -0.155 0.000 0.818 25 E CB -0.172 29.464 29.700 -0.106 0.000 0.749 25 E HN 0.319 nan 8.360 nan 0.000 0.453 26 L N 0.244 121.433 121.223 -0.057 0.000 2.046 26 L HA -0.179 4.133 4.340 -0.047 0.000 0.208 26 L C 2.494 179.383 176.870 0.032 0.000 1.077 26 L CA 0.713 55.560 54.840 0.011 0.000 0.747 26 L CB -0.414 41.692 42.059 0.079 0.000 0.896 26 L HN 0.079 nan 8.230 nan 0.000 0.432 27 V N -0.085 119.826 119.914 -0.004 0.000 2.358 27 V HA -0.278 3.814 4.120 -0.047 0.000 0.246 27 V C 2.473 178.441 176.094 -0.210 0.000 1.047 27 V CA 1.912 64.227 62.300 0.025 0.000 1.035 27 V CB -0.393 31.481 31.823 0.085 0.000 0.658 27 V HN 0.487 nan 8.190 nan 0.000 0.452 28 E N 0.104 119.928 120.200 -0.625 0.000 2.077 28 E HA -0.287 4.035 4.350 -0.047 0.000 0.193 28 E C 2.288 178.673 176.600 -0.359 0.000 0.989 28 E CA 1.682 57.519 56.400 -0.938 0.000 0.800 28 E CB -0.131 29.035 29.700 -0.889 0.000 0.746 28 E HN 0.694 nan 8.360 nan 0.000 0.452 29 E N -0.538 119.549 120.200 -0.188 0.000 2.031 29 E HA -0.251 4.071 4.350 -0.047 0.000 0.193 29 E C 2.010 178.612 176.600 0.003 0.000 0.994 29 E CA 1.261 57.615 56.400 -0.077 0.000 0.800 29 E CB -0.317 29.363 29.700 -0.034 0.000 0.752 29 E HN 0.382 nan 8.360 nan 0.000 0.447 30 Y N 1.087 121.374 120.300 -0.022 0.000 2.151 30 Y HA -0.319 4.202 4.550 -0.048 0.000 0.284 30 Y C 2.395 178.385 175.900 0.150 0.000 1.166 30 Y CA 1.839 60.002 58.100 0.106 0.000 1.163 30 Y CB -0.590 37.979 38.460 0.182 0.000 0.974 30 Y HN 0.215 nan 8.280 nan 0.000 0.511 31 C N -1.259 118.099 119.300 0.097 0.000 2.429 31 C HA -0.166 4.266 4.460 -0.047 0.000 0.277 31 C C 3.112 178.031 174.990 -0.119 0.000 1.262 31 C CA 1.505 60.565 59.018 0.070 0.000 1.733 31 C CB -1.481 26.361 27.740 0.170 0.000 2.010 31 C HN 0.674 nan 8.230 nan 0.000 0.483 32 S N 0.426 116.054 115.700 -0.119 0.000 2.368 32 S HA -0.091 4.351 4.470 -0.047 0.000 0.225 32 S C 1.646 176.114 174.600 -0.220 0.000 1.030 32 S CA 1.335 59.453 58.200 -0.136 0.000 0.999 32 S CB -0.319 62.815 63.200 -0.109 0.000 0.844 32 S HN 0.571 nan 8.310 nan 0.000 0.459 33 I N 0.500 120.893 120.570 -0.294 0.000 2.163 33 I HA -0.177 3.965 4.170 -0.047 0.000 0.243 33 I C 1.840 177.554 176.117 -0.673 0.000 1.085 33 I CA 1.363 62.378 61.300 -0.474 0.000 1.347 33 I CB -0.307 37.359 38.000 -0.556 0.000 1.044 33 I HN 0.402 nan 8.210 nan 0.000 0.408 34 H N 0.033 118.764 119.070 -0.566 0.000 2.586 34 H HA 0.242 4.770 4.556 -0.047 0.000 0.273 34 H C 1.421 176.296 175.328 -0.754 0.000 0.997 34 H CA 0.838 56.425 56.048 -0.769 0.000 1.177 34 H CB 0.658 29.671 29.762 -1.249 0.000 1.471 34 H HN 0.451 nan 8.280 nan 0.000 0.538 35 G N 1.088 109.631 108.800 -0.428 0.000 2.149 35 G HA2 -0.273 3.660 3.960 -0.047 0.000 0.235 35 G HA3 -0.273 3.660 3.960 -0.047 0.000 0.235 35 G C -0.589 174.237 174.900 -0.122 0.000 1.018 35 G CA -0.228 44.736 45.100 -0.227 0.000 0.728 35 G HN 0.229 nan 8.290 nan 0.000 0.508 36 Y N 0.439 120.719 120.300 -0.033 0.000 2.307 36 Y HA 0.458 4.979 4.550 -0.047 0.000 0.324 36 Y C 1.073 176.923 175.900 -0.084 0.000 1.238 36 Y CA -1.548 56.528 58.100 -0.041 0.000 1.280 36 Y CB 0.489 38.953 38.460 0.008 0.000 1.248 36 Y HN 0.244 nan 8.280 nan 0.000 0.508 37 N N 1.218 119.889 118.700 -0.048 0.000 2.525 37 N HA 0.293 5.005 4.740 -0.047 0.000 0.271 37 N C -1.541 173.891 175.510 -0.131 0.000 1.194 37 N CA -0.308 52.503 53.050 -0.399 0.000 0.964 37 N CB 0.589 38.327 38.487 -1.247 0.000 1.126 37 N HN 0.425 nan 8.380 nan 0.000 0.452 38 F N 2.798 122.635 119.950 -0.189 0.000 2.499 38 F HA 0.384 4.885 4.527 -0.044 0.000 0.333 38 F C -1.573 174.398 175.800 0.285 0.000 1.138 38 F CA -0.984 57.056 58.000 0.066 0.000 0.945 38 F CB 0.581 39.635 39.000 0.091 0.000 1.181 38 F HN 0.397 nan 8.300 nan 0.000 0.435 39 Y N 6.956 127.064 120.300 -0.321 0.000 2.341 39 Y HA 0.519 5.041 4.550 -0.047 0.000 0.338 39 Y C -2.051 173.577 175.900 -0.454 0.000 0.965 39 Y CA -1.066 56.931 58.100 -0.172 0.000 1.108 39 Y CB 1.122 39.687 38.460 0.174 0.000 1.180 39 Y HN 0.599 nan 8.280 nan 0.000 0.458 40 Y N 4.898 124.542 120.300 -1.095 0.000 2.329 40 Y HA 0.341 4.859 4.550 -0.052 0.000 0.328 40 Y C -0.826 174.726 175.900 -0.580 0.000 0.992 40 Y CA -1.075 56.598 58.100 -0.711 0.000 1.151 40 Y CB 1.198 39.336 38.460 -0.536 0.000 1.150 40 Y HN 0.666 nan 8.280 nan 0.000 0.450 41 E N 3.903 123.786 120.200 -0.529 0.000 1.932 41 E HA 0.107 4.429 4.350 -0.047 0.000 0.275 41 E C 0.130 176.626 176.600 -0.173 0.000 1.159 41 E CA 0.456 56.732 56.400 -0.207 0.000 0.905 41 E CB 0.434 30.189 29.700 0.091 0.000 1.059 41 E HN 0.759 nan 8.360 nan 0.000 0.400 42 E N 1.726 121.942 120.200 0.027 0.000 2.489 42 E HA 0.014 4.336 4.350 -0.047 0.000 0.193 42 E C 0.307 177.034 176.600 0.212 0.000 1.057 42 E CA -0.093 56.424 56.400 0.195 0.000 0.866 42 E CB 0.453 30.293 29.700 0.234 0.000 0.916 42 E HN 0.347 nan 8.360 nan 0.000 0.500 43 S N 0.722 116.509 115.700 0.145 0.000 2.596 43 S HA -0.011 4.431 4.470 -0.047 0.000 0.260 43 S C 0.003 174.613 174.600 0.018 0.000 1.336 43 S CA -0.365 57.902 58.200 0.111 0.000 0.993 43 S CB 0.821 64.095 63.200 0.124 0.000 0.923 43 S HN 0.124 nan 8.310 nan 0.000 0.567 44 E N 1.642 121.731 120.200 -0.185 0.000 2.197 44 E HA 0.385 4.707 4.350 -0.047 0.000 0.281 44 E C -2.422 173.956 176.600 -0.369 0.000 0.995 44 E CA -2.327 53.741 56.400 -0.555 0.000 0.808 44 E CB 0.767 29.978 29.700 -0.814 0.000 1.093 44 E HN 0.388 nan 8.360 nan 0.000 0.394 45 P HA 0.066 nan 4.420 nan 0.000 0.276 45 P C 0.480 177.615 177.300 -0.275 0.000 1.235 45 P CA -0.012 62.905 63.100 -0.306 0.000 0.772 45 P CB 0.743 32.307 31.700 -0.226 0.000 0.871 46 L N 1.084 122.141 121.223 -0.277 0.000 2.046 46 L HA -0.087 4.225 4.340 -0.047 0.000 0.208 46 L C 0.825 177.598 176.870 -0.162 0.000 1.077 46 L CA 1.491 56.210 54.840 -0.201 0.000 0.747 46 L CB -0.387 41.558 42.059 -0.191 0.000 0.896 46 L HN 0.433 nan 8.230 nan 0.000 0.432 47 E N -0.222 119.879 120.200 -0.165 0.000 2.092 47 E HA 0.122 4.444 4.350 -0.047 0.000 0.271 47 E C 0.331 176.844 176.600 -0.146 0.000 0.919 47 E CA -0.060 56.253 56.400 -0.145 0.000 0.760 47 E CB 1.066 30.676 29.700 -0.149 0.000 1.106 47 E HN 0.129 nan 8.360 nan 0.000 0.408 48 T N -0.685 113.794 114.554 -0.125 0.000 3.085 48 T HA 0.146 4.468 4.350 -0.047 0.000 0.264 48 T C 0.495 175.146 174.700 -0.081 0.000 1.019 48 T CA -0.412 61.629 62.100 -0.099 0.000 0.910 48 T CB 0.195 69.016 68.868 -0.078 0.000 1.059 48 T HN 0.224 nan 8.240 nan 0.000 0.542 49 E N 1.488 121.622 120.200 -0.111 0.000 2.409 49 E HA 0.100 4.422 4.350 -0.047 0.000 0.257 49 E C 1.097 177.635 176.600 -0.104 0.000 1.150 49 E CA -0.212 56.150 56.400 -0.064 0.000 0.942 49 E CB 0.783 30.492 29.700 0.014 0.000 0.979 49 E HN 0.409 nan 8.360 nan 0.000 0.447 50 E N 1.184 121.381 120.200 -0.004 0.000 2.058 50 E HA -0.269 4.053 4.350 -0.047 0.000 0.194 50 E C 1.940 178.372 176.600 -0.280 0.000 0.997 50 E CA 1.423 57.797 56.400 -0.043 0.000 0.801 50 E CB -0.024 29.718 29.700 0.071 0.000 0.746 50 E HN 0.636 nan 8.360 nan 0.000 0.450 51 H N -0.405 118.402 119.070 -0.440 0.000 2.353 51 H HA 0.012 4.543 4.556 -0.041 0.000 0.300 51 H C 1.847 177.093 175.328 -0.136 0.000 1.090 51 H CA 1.387 57.001 56.048 -0.723 0.000 1.327 51 H CB -0.638 28.982 29.762 -0.237 0.000 1.383 51 H HN 0.231 nan 8.280 nan 0.000 0.508 52 A N 1.839 124.204 122.820 -0.758 0.000 1.969 52 A HA 0.031 4.323 4.320 -0.047 0.000 0.218 52 A C 2.851 180.413 177.584 -0.037 0.000 1.169 52 A CA 0.985 52.773 52.037 -0.416 0.000 0.635 52 A CB -0.769 17.907 19.000 -0.540 0.000 0.810 52 A HN 0.362 nan 8.150 nan 0.000 0.445 53 L N -1.484 119.686 121.223 -0.089 0.000 2.093 53 L HA -0.166 4.146 4.340 -0.047 0.000 0.208 53 L C 2.708 179.592 176.870 0.023 0.000 1.085 53 L CA 1.441 56.272 54.840 -0.014 0.000 0.755 53 L CB -0.687 41.359 42.059 -0.021 0.000 0.904 53 L HN 0.568 nan 8.230 nan 0.000 0.435 54 H N -0.007 119.016 119.070 -0.078 0.000 2.389 54 H HA -0.158 4.371 4.556 -0.046 0.000 0.299 54 H C 2.072 177.342 175.328 -0.097 0.000 1.081 54 H CA 1.663 57.665 56.048 -0.077 0.000 1.345 54 H CB 0.043 29.741 29.762 -0.106 0.000 1.393 54 H HN 0.238 nan 8.280 nan 0.000 0.520 55 F N 0.812 120.829 119.950 0.111 0.000 2.502 55 F HA 0.030 4.527 4.527 -0.050 0.000 0.298 55 F C 2.818 178.747 175.800 0.215 0.000 1.111 55 F CA 0.442 58.555 58.000 0.188 0.000 1.445 55 F CB -0.135 38.976 39.000 0.186 0.000 1.081 55 F HN 0.049 nan 8.300 nan 0.000 0.558 56 R N 1.236 121.888 120.500 0.253 0.000 2.159 56 R HA -0.189 4.123 4.340 -0.047 0.000 0.237 56 R C 2.460 178.663 176.300 -0.162 0.000 1.131 56 R CA 1.381 57.519 56.100 0.063 0.000 0.982 56 R CB -0.197 30.106 30.300 0.004 0.000 0.868 56 R HN 0.327 nan 8.270 nan 0.000 0.453 57 R N -0.814 119.418 120.500 -0.448 0.000 2.170 57 R HA -0.063 4.249 4.340 -0.047 0.000 0.242 57 R C 1.470 177.462 176.300 -0.513 0.000 1.145 57 R CA 1.913 57.435 56.100 -0.963 0.000 0.984 57 R CB -0.297 28.874 30.300 -1.883 0.000 0.869 57 R HN 0.019 nan 8.270 nan 0.000 0.455 58 S N -0.179 115.388 115.700 -0.222 0.000 2.501 58 S HA -0.028 4.415 4.470 -0.047 0.000 0.220 58 S C 0.964 175.456 174.600 -0.179 0.000 0.997 58 S CA 0.438 58.589 58.200 -0.081 0.000 0.919 58 S CB -0.151 63.154 63.200 0.176 0.000 0.778 58 S HN 0.593 nan 8.310 nan 0.000 0.523 59 W N 2.087 123.005 121.300 -0.636 0.000 2.481 59 W HA 0.187 4.816 4.660 -0.053 0.000 0.293 59 W C 1.401 177.596 176.519 -0.540 0.000 1.201 59 W CA 0.455 57.223 57.345 -0.962 0.000 1.328 59 W CB -0.284 28.116 29.460 -1.767 0.000 1.112 59 W HN 0.124 nan 8.180 nan 0.000 0.546 60 I N 0.736 121.142 120.570 -0.272 0.000 2.208 60 I HA -0.339 3.803 4.170 -0.047 0.000 0.245 60 I C 2.516 178.406 176.117 -0.379 0.000 1.097 60 I CA 1.682 62.823 61.300 -0.265 0.000 1.363 60 I CB -0.755 37.329 38.000 0.140 0.000 1.051 60 I HN 0.036 nan 8.210 nan 0.000 0.413 61 I N 0.684 121.063 120.570 -0.318 0.000 2.264 61 I HA -0.366 3.776 4.170 -0.047 0.000 0.248 61 I C 2.533 178.312 176.117 -0.564 0.000 1.111 61 I CA 1.654 62.728 61.300 -0.377 0.000 1.382 61 I CB -0.073 37.725 38.000 -0.336 0.000 1.060 61 I HN 0.355 nan 8.210 nan 0.000 0.418 62 Q N -0.147 119.308 119.800 -0.574 0.000 2.124 62 Q HA -0.240 4.072 4.340 -0.047 0.000 0.202 62 Q C 2.129 177.765 176.000 -0.608 0.000 0.977 62 Q CA 1.241 56.707 55.803 -0.561 0.000 0.850 62 Q CB -0.129 28.280 28.738 -0.549 0.000 0.901 62 Q HN 0.550 nan 8.270 nan 0.000 0.429 63 Q N 0.238 119.563 119.800 -0.792 0.000 2.123 63 Q HA -0.046 4.266 4.340 -0.047 0.000 0.199 63 Q C 2.096 177.535 176.000 -0.934 0.000 0.966 63 Q CA 1.393 56.718 55.803 -0.796 0.000 0.845 63 Q CB -0.469 27.770 28.738 -0.831 0.000 0.907 63 Q HN 0.387 nan 8.270 nan 0.000 0.439 64 A N 1.298 123.522 122.820 -0.993 0.000 1.933 64 A HA -0.061 4.231 4.320 -0.047 0.000 0.218 64 A C 2.317 179.853 177.584 -0.080 0.000 1.175 64 A CA 1.935 53.571 52.037 -0.669 0.000 0.628 64 A CB -0.628 18.281 19.000 -0.153 0.000 0.814 64 A HN 0.357 nan 8.150 nan 0.000 0.444 65 A N -0.470 122.272 122.820 -0.130 0.000 1.968 65 A HA -0.087 4.205 4.320 -0.047 0.000 0.217 65 A C 1.901 179.470 177.584 -0.025 0.000 1.169 65 A CA 1.379 53.467 52.037 0.085 0.000 0.638 65 A CB -0.395 18.494 19.000 -0.185 0.000 0.812 65 A HN 0.625 nan 8.150 nan 0.000 0.446 66 E N -0.548 119.539 120.200 -0.188 0.000 2.106 66 E HA -0.199 4.123 4.350 -0.047 0.000 0.192 66 E C 2.001 178.488 176.600 -0.189 0.000 0.984 66 E CA 1.369 57.662 56.400 -0.178 0.000 0.806 66 E CB -0.058 29.509 29.700 -0.222 0.000 0.750 66 E HN 0.454 nan 8.360 nan 0.000 0.458 67 K N 0.129 120.355 120.400 -0.290 0.000 2.116 67 K HA -0.033 4.260 4.320 -0.047 0.000 0.203 67 K C 0.021 176.240 176.600 -0.634 0.000 1.052 67 K CA 0.839 56.833 56.287 -0.487 0.000 0.952 67 K CB 0.213 32.348 32.500 -0.609 0.000 0.729 67 K HN -0.061 nan 8.250 nan 0.000 0.446 68 F N 0.994 120.954 119.950 0.016 0.000 2.531 68 F HA 0.331 4.830 4.527 -0.048 0.000 0.333 68 F C -1.944 173.869 175.800 0.021 0.000 1.292 68 F CA -2.284 55.731 58.000 0.025 0.000 1.184 68 F CB 1.651 40.667 39.000 0.026 0.000 1.426 68 F HN -0.015 nan 8.300 nan 0.000 0.559 69 P HA -0.098 nan 4.420 nan 0.000 0.234 69 P C 1.458 178.796 177.300 0.062 0.000 1.167 69 P CA 0.902 64.058 63.100 0.094 0.000 0.763 69 P CB 0.499 32.222 31.700 0.038 0.000 0.835 70 S N -1.112 114.623 115.700 0.059 0.000 2.575 70 S HA 0.051 4.493 4.470 -0.047 0.000 0.215 70 S C 0.587 175.153 174.600 -0.057 0.000 0.966 70 S CA -0.158 58.051 58.200 0.015 0.000 0.911 70 S CB -0.989 62.235 63.200 0.040 0.000 0.780 70 S HN 0.081 nan 8.310 nan 0.000 0.514 71 T N 2.214 116.690 114.554 -0.130 0.000 2.934 71 T HA 0.055 4.377 4.350 -0.047 0.000 0.306 71 T C 0.914 175.381 174.700 -0.388 0.000 1.042 71 T CA 0.273 62.151 62.100 -0.371 0.000 1.145 71 T CB 1.210 69.533 68.868 -0.908 0.000 0.982 71 T HN 0.426 nan 8.240 nan 0.000 0.544 72 E N 1.970 121.960 120.200 -0.350 0.000 2.099 72 E HA 0.119 4.441 4.350 -0.047 0.000 0.191 72 E C -0.555 175.614 176.600 -0.719 0.000 0.962 72 E CA 0.406 56.522 56.400 -0.474 0.000 0.826 72 E CB 0.387 29.957 29.700 -0.216 0.000 0.788 72 E HN 0.727 nan 8.360 nan 0.000 0.461 73 W N -0.195 120.920 121.300 -0.308 0.000 2.600 73 W HA 0.470 5.101 4.660 -0.048 0.000 0.325 73 W C -1.216 175.166 176.519 -0.228 0.000 1.034 73 W CA -0.775 56.489 57.345 -0.135 0.000 1.226 73 W CB 0.983 30.483 29.460 0.066 0.000 1.379 73 W HN -0.157 nan 8.180 nan 0.000 0.466 74 F N 4.405 124.502 119.950 0.245 0.000 2.408 74 F HA 0.461 4.960 4.527 -0.047 0.000 0.344 74 F C -0.024 175.873 175.800 0.162 0.000 1.112 74 F CA -0.974 57.113 58.000 0.145 0.000 1.096 74 F CB 0.976 40.023 39.000 0.077 0.000 1.129 74 F HN -0.039 nan 8.300 nan 0.000 0.486 75 L N 5.584 126.910 121.223 0.172 0.000 2.345 75 L HA 0.327 4.639 4.340 -0.047 0.000 0.274 75 L C -1.057 175.804 176.870 -0.016 0.000 0.999 75 L CA -0.793 53.987 54.840 -0.100 0.000 0.849 75 L CB 0.616 42.418 42.059 -0.429 0.000 1.220 75 L HN 0.694 nan 8.230 nan 0.000 0.422 76 W N 7.770 129.014 121.300 -0.094 0.000 2.266 76 W HA 0.458 5.084 4.660 -0.057 0.000 0.317 76 W C -1.813 174.595 176.519 -0.184 0.000 1.310 76 W CA -0.604 56.693 57.345 -0.080 0.000 1.207 76 W CB 1.011 30.457 29.460 -0.022 0.000 1.199 76 W HN 0.444 nan 8.180 nan 0.000 0.544 77 L N 6.505 127.068 121.223 -1.100 0.000 2.356 77 L HA 0.180 4.492 4.340 -0.047 0.000 0.277 77 L C 0.180 176.327 176.870 -1.205 0.000 0.996 77 L CA -1.009 53.251 54.840 -0.967 0.000 0.822 77 L CB 1.659 43.296 42.059 -0.703 0.000 1.256 77 L HN 0.301 nan 8.230 nan 0.000 0.413 78 D N 0.562 120.563 120.400 -0.664 0.000 2.390 78 D HA -0.024 4.589 4.640 -0.047 0.000 0.236 78 D C 1.178 177.370 176.300 -0.179 0.000 1.189 78 D CA 0.226 54.072 54.000 -0.257 0.000 0.887 78 D CB 1.034 41.823 40.800 -0.019 0.000 1.198 78 D HN 0.621 nan 8.370 nan 0.000 0.444 79 S N -0.175 115.562 115.700 0.062 0.000 2.515 79 S HA -0.135 4.307 4.470 -0.047 0.000 0.231 79 S C 0.848 175.632 174.600 0.305 0.000 0.987 79 S CA 0.372 58.690 58.200 0.196 0.000 0.936 79 S CB -0.017 63.416 63.200 0.389 0.000 0.766 79 S HN 0.568 nan 8.310 nan 0.000 0.528 80 D N 0.954 121.513 120.400 0.265 0.000 2.368 80 D HA 0.134 4.746 4.640 -0.047 0.000 0.218 80 D C -0.092 176.289 176.300 0.136 0.000 1.112 80 D CA -0.261 53.881 54.000 0.235 0.000 0.834 80 D CB 0.019 40.917 40.800 0.165 0.000 0.953 80 D HN 0.266 nan 8.370 nan 0.000 0.505 81 V N 1.903 121.816 119.914 -0.001 0.000 2.435 81 V HA 0.393 4.485 4.120 -0.047 0.000 0.290 81 V C -0.506 175.612 176.094 0.040 0.000 1.030 81 V CA -0.862 61.368 62.300 -0.116 0.000 0.881 81 V CB 0.689 32.279 31.823 -0.388 0.000 0.983 81 V HN 0.254 nan 8.190 nan 0.000 0.445 82 Y N 2.767 123.072 120.300 0.009 0.000 2.662 82 Y HA 0.867 5.388 4.550 -0.048 0.000 0.335 82 Y C -0.550 175.395 175.900 0.074 0.000 1.066 82 Y CA -1.611 56.512 58.100 0.039 0.000 1.116 82 Y CB 1.309 39.803 38.460 0.057 0.000 1.308 82 Y HN 0.233 nan 8.280 nan 0.000 0.502 83 V N 2.595 122.611 119.914 0.171 0.000 2.432 83 V HA 0.106 4.199 4.120 -0.047 0.000 0.271 83 V C -0.074 176.060 176.094 0.067 0.000 1.046 83 V CA -0.693 61.580 62.300 -0.045 0.000 0.945 83 V CB 0.543 32.275 31.823 -0.152 0.000 0.992 83 V HN 0.754 nan 8.190 nan 0.000 0.471 84 N N 7.452 126.069 118.700 -0.138 0.000 2.429 84 N HA 0.079 4.791 4.740 -0.047 0.000 0.271 84 N C -1.507 174.030 175.510 0.044 0.000 1.272 84 N CA -1.367 51.685 53.050 0.004 0.000 0.921 84 N CB 1.147 39.564 38.487 -0.116 0.000 1.128 84 N HN 0.296 nan 8.380 nan 0.000 0.481 85 P HA -0.265 nan 4.420 nan 0.000 0.216 85 P C 1.153 178.491 177.300 0.064 0.000 1.154 85 P CA 1.474 64.622 63.100 0.081 0.000 0.865 85 P CB 0.172 31.912 31.700 0.066 0.000 0.789 86 K N -0.352 120.082 120.400 0.056 0.000 2.089 86 K HA -0.194 4.098 4.320 -0.047 0.000 0.210 86 K C 1.064 177.706 176.600 0.070 0.000 1.048 86 K CA 1.996 58.316 56.287 0.054 0.000 0.926 86 K CB -0.437 32.093 32.500 0.049 0.000 0.714 86 K HN 0.198 nan 8.250 nan 0.000 0.448 87 N N -0.270 118.466 118.700 0.060 0.000 2.203 87 N HA 0.005 4.717 4.740 -0.047 0.000 0.207 87 N C 0.796 176.397 175.510 0.151 0.000 1.130 87 N CA -0.207 52.905 53.050 0.104 0.000 0.861 87 N CB 0.512 39.044 38.487 0.075 0.000 1.005 87 N HN 0.258 nan 8.380 nan 0.000 0.507 88 K N 0.613 121.104 120.400 0.152 0.000 2.281 88 K HA -0.129 4.163 4.320 -0.047 0.000 0.203 88 K C 0.651 177.542 176.600 0.485 0.000 1.046 88 K CA 1.409 57.888 56.287 0.320 0.000 0.938 88 K CB -0.205 32.434 32.500 0.232 0.000 0.737 88 K HN 0.200 nan 8.250 nan 0.000 0.458 89 N N 0.240 119.124 118.700 0.306 0.000 2.398 89 N HA 0.032 4.744 4.740 -0.047 0.000 0.188 89 N C -0.621 175.117 175.510 0.381 0.000 1.122 89 N CA -0.025 53.181 53.050 0.260 0.000 0.866 89 N CB 0.347 38.899 38.487 0.108 0.000 0.970 89 N HN 0.136 nan 8.380 nan 0.000 0.462 90 K N 1.817 122.455 120.400 0.396 0.000 2.213 90 K HA 0.293 4.586 4.320 -0.047 0.000 0.270 90 K C -2.420 174.248 176.600 0.112 0.000 1.002 90 K CA -2.157 54.301 56.287 0.285 0.000 0.868 90 K CB 1.484 34.156 32.500 0.286 0.000 1.093 90 K HN -0.090 nan 8.250 nan 0.000 0.454 91 P HA 0.033 nan 4.420 nan 0.000 0.273 91 P C 0.533 177.920 177.300 0.145 0.000 1.250 91 P CA -0.021 62.902 63.100 -0.295 0.000 0.793 91 P CB 0.718 32.366 31.700 -0.087 0.000 1.011 92 I N 0.294 121.016 120.570 0.253 0.000 2.394 92 I HA -0.186 3.956 4.170 -0.047 0.000 0.251 92 I C 2.143 178.359 176.117 0.164 0.000 1.136 92 I CA 1.958 63.420 61.300 0.271 0.000 1.425 92 I CB -0.884 37.258 38.000 0.237 0.000 1.079 92 I HN 0.427 nan 8.210 nan 0.000 0.425 93 T N -2.186 112.415 114.554 0.078 0.000 3.072 93 T HA -0.082 4.240 4.350 -0.047 0.000 0.266 93 T C 1.769 176.433 174.700 -0.061 0.000 1.127 93 T CA 0.970 63.059 62.100 -0.019 0.000 1.107 93 T CB -0.436 68.430 68.868 -0.003 0.000 0.910 93 T HN 0.433 nan 8.240 nan 0.000 0.513 94 S N -0.154 115.503 115.700 -0.073 0.000 2.527 94 S HA 0.206 4.648 4.470 -0.047 0.000 0.222 94 S C 1.128 175.443 174.600 -0.474 0.000 0.985 94 S CA -0.378 57.661 58.200 -0.268 0.000 0.921 94 S CB -0.669 62.332 63.200 -0.332 0.000 0.772 94 S HN 0.511 nan 8.310 nan 0.000 0.529 95 F N 0.751 120.640 119.950 -0.101 0.000 2.727 95 F HA 0.579 5.079 4.527 -0.045 0.000 0.302 95 F C 0.522 176.224 175.800 -0.164 0.000 1.107 95 F CA -0.542 57.387 58.000 -0.118 0.000 1.277 95 F CB 0.673 39.594 39.000 -0.132 0.000 1.079 95 F HN 0.175 nan 8.300 nan 0.000 0.594 96 I N -0.415 120.107 120.570 -0.079 0.000 2.775 96 I HA 0.248 4.390 4.170 -0.047 0.000 0.295 96 I C -1.720 174.212 176.117 -0.308 0.000 1.287 96 I CA -0.830 60.300 61.300 -0.282 0.000 1.029 96 I CB 1.716 39.394 38.000 -0.537 0.000 1.282 96 I HN -0.297 nan 8.210 nan 0.000 0.426 97 D N 7.332 127.559 120.400 -0.287 0.000 2.380 97 D HA 0.302 4.914 4.640 -0.047 0.000 0.230 97 D C 0.038 176.157 176.300 -0.301 0.000 1.154 97 D CA 0.026 53.903 54.000 -0.206 0.000 0.859 97 D CB 0.910 41.659 40.800 -0.084 0.000 1.045 97 D HN 0.503 nan 8.370 nan 0.000 0.495 98 L N 2.905 123.934 121.223 -0.323 0.000 2.791 98 L HA 0.084 4.396 4.340 -0.047 0.000 0.239 98 L C 1.850 178.772 176.870 0.087 0.000 1.203 98 L CA -0.115 54.526 54.840 -0.331 0.000 1.002 98 L CB -0.047 41.594 42.059 -0.696 0.000 1.295 98 L HN 0.312 nan 8.230 nan 0.000 0.504 99 S N -2.678 113.067 115.700 0.075 0.000 2.470 99 S HA -0.056 4.386 4.470 -0.047 0.000 0.225 99 S C 0.856 175.547 174.600 0.152 0.000 1.006 99 S CA -0.169 58.106 58.200 0.125 0.000 0.934 99 S CB -0.115 63.124 63.200 0.065 0.000 0.778 99 S HN 0.358 nan 8.310 nan 0.000 0.517 100 D N 3.942 124.439 120.400 0.160 0.000 2.346 100 D HA 0.166 4.778 4.640 -0.047 0.000 0.260 100 D C -1.293 175.095 176.300 0.147 0.000 1.252 100 D CA -1.891 52.186 54.000 0.129 0.000 0.895 100 D CB 1.470 42.331 40.800 0.102 0.000 1.097 100 D HN 0.149 nan 8.370 nan 0.000 0.489 101 P HA -0.067 nan 4.420 nan 0.000 0.233 101 P C 0.806 178.056 177.300 -0.082 0.000 1.167 101 P CA 0.355 63.459 63.100 0.007 0.000 0.770 101 P CB 0.476 32.179 31.700 0.006 0.000 0.837 102 N N -0.198 118.480 118.700 -0.038 0.000 2.416 102 N HA -0.002 4.710 4.740 -0.047 0.000 0.177 102 N C 0.580 176.052 175.510 -0.062 0.000 1.036 102 N CA 0.285 53.298 53.050 -0.061 0.000 0.901 102 N CB -0.224 38.236 38.487 -0.044 0.000 0.976 102 N HN -0.055 nan 8.380 nan 0.000 0.444 103 I N 1.916 122.482 120.570 -0.006 0.000 2.441 103 I HA 0.030 4.172 4.170 -0.047 0.000 0.287 103 I C 1.247 177.414 176.117 0.084 0.000 1.049 103 I CA 0.071 61.389 61.300 0.029 0.000 1.381 103 I CB 1.005 39.018 38.000 0.021 0.000 1.409 103 I HN 0.138 nan 8.210 nan 0.000 0.523 104 L N 5.928 127.214 121.223 0.104 0.000 2.388 104 L HA 0.137 4.449 4.340 -0.047 0.000 0.209 104 L C -0.184 176.772 176.870 0.143 0.000 1.061 104 L CA 0.472 55.360 54.840 0.081 0.000 0.834 104 L CB 0.052 42.182 42.059 0.119 0.000 1.029 104 L HN 0.415 nan 8.230 nan 0.000 0.473 105 Y N -1.278 119.194 120.300 0.287 0.000 2.376 105 Y HA 0.403 4.924 4.550 -0.048 0.000 0.340 105 Y C -0.615 175.354 175.900 0.116 0.000 0.965 105 Y CA -0.759 57.559 58.100 0.363 0.000 1.078 105 Y CB 1.287 40.005 38.460 0.430 0.000 1.193 105 Y HN -0.058 nan 8.280 nan 0.000 0.452 106 H N 0.915 120.268 119.070 0.472 0.000 2.595 106 H HA 0.462 4.990 4.556 -0.047 0.000 0.313 106 H C -0.103 175.318 175.328 0.155 0.000 1.023 106 H CA -0.601 55.586 56.048 0.232 0.000 1.218 106 H CB 1.040 30.757 29.762 -0.075 0.000 1.403 106 H HN 0.682 nan 8.280 nan 0.000 0.477 107 T N -0.202 114.423 114.554 0.119 0.000 2.905 107 T HA 0.706 5.028 4.350 -0.047 0.000 0.283 107 T C -0.645 173.818 174.700 -0.396 0.000 1.031 107 T CA -0.907 61.193 62.100 0.000 0.000 1.002 107 T CB 1.380 70.465 68.868 0.361 0.000 1.200 107 T HN 0.221 nan 8.240 nan 0.000 0.560 108 F N 0.459 120.609 119.950 0.334 0.000 2.569 108 F HA 0.495 4.993 4.527 -0.048 0.000 0.312 108 F C 0.398 176.292 175.800 0.157 0.000 1.109 108 F CA -1.149 56.971 58.000 0.200 0.000 0.919 108 F CB 1.386 40.466 39.000 0.133 0.000 1.211 108 F HN 1.000 nan 8.300 nan 0.000 0.446 109 H N -0.268 118.964 119.070 0.270 0.000 2.548 109 H HA 0.492 5.020 4.556 -0.046 0.000 0.366 109 H C -0.215 175.239 175.328 0.210 0.000 1.433 109 H CA -0.489 55.661 56.048 0.170 0.000 1.443 109 H CB 0.704 30.522 29.762 0.093 0.000 1.594 109 H HN 0.721 nan 8.280 nan 0.000 0.608 110 E N -0.362 120.099 120.200 0.435 0.000 3.191 110 E HA 0.460 4.782 4.350 -0.047 0.000 0.192 110 E C -0.692 176.183 176.600 0.457 0.000 0.972 110 E CA -0.663 55.994 56.400 0.429 0.000 1.266 110 E CB 0.362 30.236 29.700 0.289 0.000 1.076 110 E HN 0.698 nan 8.360 nan 0.000 0.462 111 A N 2.585 125.757 122.820 0.588 0.000 2.340 111 A HA 0.457 4.749 4.320 -0.047 0.000 0.268 111 A C -1.723 175.940 177.584 0.132 0.000 1.100 111 A CA -1.317 50.844 52.037 0.207 0.000 0.803 111 A CB 0.258 19.227 19.000 -0.052 0.000 1.043 111 A HN 0.205 nan 8.150 nan 0.000 0.488 112 P HA 0.100 nan 4.420 nan 0.000 0.268 112 P C 0.162 177.244 177.300 -0.364 0.000 1.329 112 P CA 0.158 63.025 63.100 -0.388 0.000 0.899 112 P CB -0.025 31.356 31.700 -0.533 0.000 1.378 113 W N 1.023 122.364 121.300 0.067 0.000 2.518 113 W HA 0.200 4.832 4.660 -0.047 0.000 0.273 113 W C 1.446 177.972 176.519 0.012 0.000 1.247 113 W CA 0.262 57.605 57.345 -0.004 0.000 1.288 113 W CB -0.655 28.738 29.460 -0.113 0.000 1.107 113 W HN -0.042 nan 8.180 nan 0.000 0.586 114 G N 0.252 109.176 108.800 0.206 0.000 2.476 114 G HA2 0.275 4.207 3.960 -0.047 0.000 0.286 114 G HA3 0.275 4.207 3.960 -0.047 0.000 0.286 114 G C 0.708 175.693 174.900 0.141 0.000 1.177 114 G CA -0.007 45.196 45.100 0.172 0.000 0.870 114 G HN 0.028 nan 8.290 nan 0.000 0.528 115 S N -0.401 115.398 115.700 0.165 0.000 2.603 115 S HA 0.181 4.623 4.470 -0.047 0.000 0.220 115 S C 0.058 174.792 174.600 0.222 0.000 0.967 115 S CA 0.080 58.388 58.200 0.180 0.000 0.920 115 S CB -0.192 63.141 63.200 0.222 0.000 0.773 115 S HN 0.559 nan 8.310 nan 0.000 0.529 116 Y N 0.328 120.633 120.300 0.008 0.000 2.544 116 Y HA 0.467 4.990 4.550 -0.045 0.000 0.342 116 Y C -2.639 173.186 175.900 -0.125 0.000 1.062 116 Y CA -2.038 56.017 58.100 -0.076 0.000 1.023 116 Y CB 1.577 39.964 38.460 -0.122 0.000 1.308 116 Y HN -0.139 nan 8.280 nan 0.000 0.457 117 P HA -0.071 nan 4.420 nan 0.000 0.219 117 P C -0.584 176.514 177.300 -0.337 0.000 1.146 117 P CA 1.774 64.486 63.100 -0.646 0.000 0.808 117 P CB 0.145 31.130 31.700 -1.192 0.000 0.779 118 I N -5.974 114.460 120.570 -0.226 0.000 2.969 118 I HA 0.537 4.679 4.170 -0.047 0.000 0.307 118 I C -0.911 175.341 176.117 0.224 0.000 1.149 118 I CA -1.330 60.023 61.300 0.090 0.000 1.008 118 I CB 2.376 40.449 38.000 0.121 0.000 1.232 118 I HN -0.382 nan 8.210 nan 0.000 0.435 119 N N 2.586 121.449 118.700 0.272 0.000 2.483 119 N HA 0.229 4.941 4.740 -0.047 0.000 0.267 119 N C 0.115 175.825 175.510 0.334 0.000 0.998 119 N CA -0.276 52.944 53.050 0.284 0.000 0.918 119 N CB 1.857 40.518 38.487 0.289 0.000 1.215 119 N HN 0.875 nan 8.380 nan 0.000 0.500 120 T N -0.164 114.559 114.554 0.281 0.000 3.272 120 T HA 0.128 4.450 4.350 -0.047 0.000 0.250 120 T C 1.700 176.606 174.700 0.344 0.000 1.082 120 T CA 0.073 62.346 62.100 0.287 0.000 0.968 120 T CB -0.093 68.872 68.868 0.161 0.000 1.015 120 T HN 0.427 nan 8.240 nan 0.000 0.563 121 G N 1.262 110.289 108.800 0.377 0.000 2.462 121 G HA2 0.065 3.997 3.960 -0.047 0.000 0.220 121 G HA3 0.065 3.997 3.960 -0.047 0.000 0.220 121 G C 0.351 175.306 174.900 0.091 0.000 1.121 121 G CA 0.446 45.720 45.100 0.289 0.000 0.758 121 G HN 0.559 nan 8.290 nan 0.000 0.559 122 V N -0.219 119.806 119.914 0.185 0.000 2.482 122 V HA 0.547 4.639 4.120 -0.047 0.000 0.295 122 V C -0.508 175.822 176.094 0.394 0.000 1.026 122 V CA -0.968 61.387 62.300 0.093 0.000 0.856 122 V CB 1.950 33.728 31.823 -0.075 0.000 1.001 122 V HN 0.199 nan 8.190 nan 0.000 0.424 123 K N 4.583 125.167 120.400 0.306 0.000 2.615 123 K HA 0.569 4.861 4.320 -0.047 0.000 0.249 123 K C -1.779 175.020 176.600 0.332 0.000 0.977 123 K CA -0.502 56.042 56.287 0.429 0.000 0.833 123 K CB 1.423 34.176 32.500 0.422 0.000 1.208 123 K HN 0.452 nan 8.250 nan 0.000 0.443 124 F N 3.354 123.554 119.950 0.417 0.000 2.411 124 F HA 0.345 4.846 4.527 -0.043 0.000 0.350 124 F C -0.029 176.072 175.800 0.501 0.000 1.114 124 F CA -0.634 57.620 58.000 0.423 0.000 1.135 124 F CB 1.596 40.764 39.000 0.279 0.000 1.120 124 F HN 0.028 nan 8.300 nan 0.000 0.495 125 V N 3.689 123.978 119.914 0.625 0.000 2.444 125 V HA 0.185 4.277 4.120 -0.047 0.000 0.294 125 V C 0.044 176.311 176.094 0.288 0.000 1.022 125 V CA -0.913 61.527 62.300 0.234 0.000 0.850 125 V CB 1.142 33.009 31.823 0.073 0.000 0.992 125 V HN 0.684 nan 8.190 nan 0.000 0.426 126 H N 4.571 123.517 119.070 -0.206 0.000 2.771 126 H HA 0.101 4.630 4.556 -0.046 0.000 0.364 126 H C 1.231 176.433 175.328 -0.210 0.000 1.133 126 H CA 0.474 56.112 56.048 -0.683 0.000 1.423 126 H CB 1.388 30.615 29.762 -0.892 0.000 1.425 126 H HN 0.815 nan 8.280 nan 0.000 0.606 127 K N 2.221 122.303 120.400 -0.532 0.000 2.211 127 K HA -0.149 4.144 4.320 -0.047 0.000 0.204 127 K C 0.739 177.358 176.600 0.031 0.000 1.047 127 K CA 1.876 58.135 56.287 -0.046 0.000 0.935 127 K CB 0.171 32.584 32.500 -0.144 0.000 0.728 127 K HN 0.411 nan 8.250 nan 0.000 0.452 128 D N 0.985 121.501 120.400 0.192 0.000 2.371 128 D HA -0.001 4.611 4.640 -0.047 0.000 0.221 128 D C 1.153 177.493 176.300 0.066 0.000 0.986 128 D CA 0.931 55.016 54.000 0.142 0.000 0.899 128 D CB 0.271 41.156 40.800 0.141 0.000 0.902 128 D HN 0.464 nan 8.370 nan 0.000 0.530 129 A N -0.175 122.664 122.820 0.033 0.000 2.379 129 A HA 0.192 4.485 4.320 -0.047 0.000 0.236 129 A C 1.920 179.501 177.584 -0.005 0.000 1.272 129 A CA -0.216 51.830 52.037 0.016 0.000 0.886 129 A CB -0.293 18.647 19.000 -0.101 0.000 0.962 129 A HN 0.139 nan 8.150 nan 0.000 0.504 130 L N -0.571 120.624 121.223 -0.047 0.000 2.046 130 L HA -0.155 4.157 4.340 -0.047 0.000 0.208 130 L C 2.306 179.143 176.870 -0.055 0.000 1.077 130 L CA 1.130 55.900 54.840 -0.117 0.000 0.747 130 L CB -0.236 41.723 42.059 -0.166 0.000 0.896 130 L HN 0.352 nan 8.230 nan 0.000 0.432 131 E N 0.040 120.235 120.200 -0.009 0.000 2.204 131 E HA -0.140 4.182 4.350 -0.047 0.000 0.194 131 E C 2.237 178.868 176.600 0.051 0.000 0.989 131 E CA 1.012 57.422 56.400 0.016 0.000 0.824 131 E CB -0.007 29.708 29.700 0.024 0.000 0.756 131 E HN 0.576 nan 8.360 nan 0.000 0.477 132 I N 1.156 121.775 120.570 0.082 0.000 2.286 132 I HA -0.196 3.946 4.170 -0.047 0.000 0.245 132 I C 2.263 178.458 176.117 0.130 0.000 1.104 132 I CA 0.841 62.222 61.300 0.135 0.000 1.397 132 I CB -0.185 37.953 38.000 0.229 0.000 1.072 132 I HN -0.050 nan 8.210 nan 0.000 0.417 133 E N 1.342 121.612 120.200 0.115 0.000 2.153 133 E HA -0.205 4.117 4.350 -0.047 0.000 0.194 133 E C 2.079 178.733 176.600 0.090 0.000 0.988 133 E CA 1.026 57.481 56.400 0.092 0.000 0.811 133 E CB -0.160 29.546 29.700 0.009 0.000 0.746 133 E HN 0.494 nan 8.360 nan 0.000 0.466 134 K N 0.432 120.867 120.400 0.057 0.000 2.032 134 K HA -0.128 4.164 4.320 -0.047 0.000 0.209 134 K C 2.320 178.996 176.600 0.127 0.000 1.048 134 K CA 1.135 57.480 56.287 0.098 0.000 0.927 134 K CB -0.242 32.287 32.500 0.049 0.000 0.712 134 K HN 0.113 nan 8.250 nan 0.000 0.441 135 I N 0.659 121.270 120.570 0.070 0.000 2.226 135 I HA -0.281 3.861 4.170 -0.047 0.000 0.245 135 I C 2.258 178.338 176.117 -0.063 0.000 1.100 135 I CA 0.985 62.287 61.300 0.003 0.000 1.374 135 I CB -0.311 37.700 38.000 0.019 0.000 1.057 135 I HN -0.072 nan 8.210 nan 0.000 0.413 136 V N 0.607 120.523 119.914 0.002 0.000 2.282 136 V HA -0.346 3.747 4.120 -0.047 0.000 0.249 136 V C 2.161 178.372 176.094 0.195 0.000 1.057 136 V CA 2.240 64.569 62.300 0.048 0.000 1.032 136 V CB -0.869 31.019 31.823 0.109 0.000 0.645 136 V HN 0.659 nan 8.190 nan 0.000 0.447 137 W N 1.516 122.848 121.300 0.053 0.000 2.338 137 W HA -0.281 4.350 4.660 -0.048 0.000 0.304 137 W C 2.726 179.187 176.519 -0.097 0.000 1.212 137 W CA 2.217 59.589 57.345 0.045 0.000 1.264 137 W CB -0.252 29.252 29.460 0.074 0.000 1.142 137 W HN 0.512 nan 8.180 nan 0.000 0.512 138 S N 0.585 116.201 115.700 -0.140 0.000 2.447 138 S HA -0.165 4.277 4.470 -0.047 0.000 0.233 138 S C 1.689 176.077 174.600 -0.352 0.000 1.006 138 S CA 1.149 59.182 58.200 -0.278 0.000 0.957 138 S CB -0.897 62.234 63.200 -0.116 0.000 0.773 138 S HN 0.376 nan 8.310 nan 0.000 0.507 139 L N 1.680 122.681 121.223 -0.370 0.000 2.591 139 L HA 0.196 4.508 4.340 -0.047 0.000 0.228 139 L C 2.632 179.199 176.870 -0.505 0.000 1.133 139 L CA 0.133 54.763 54.840 -0.350 0.000 0.880 139 L CB -0.393 41.411 42.059 -0.425 0.000 1.033 139 L HN 0.465 nan 8.230 nan 0.000 0.450 140 R N -0.055 119.892 120.500 -0.922 0.000 2.152 140 R HA -0.148 4.164 4.340 -0.047 0.000 0.232 140 R C 0.635 176.593 176.300 -0.569 0.000 1.117 140 R CA 1.691 56.921 56.100 -1.451 0.000 0.981 140 R CB -0.524 28.891 30.300 -1.474 0.000 0.870 140 R HN 0.389 nan 8.270 nan 0.000 0.451 141 N N 0.062 118.543 118.700 -0.365 0.000 2.328 141 N HA 0.073 4.786 4.740 -0.047 0.000 0.247 141 N C -1.199 174.227 175.510 -0.140 0.000 1.165 141 N CA -0.249 52.689 53.050 -0.186 0.000 0.873 141 N CB 0.944 39.334 38.487 -0.162 0.000 1.125 141 N HN 0.173 nan 8.380 nan 0.000 0.513 142 E N 1.157 121.300 120.200 -0.095 0.000 2.176 142 E HA 0.569 4.891 4.350 -0.047 0.000 0.267 142 E C -0.807 175.769 176.600 -0.040 0.000 0.893 142 E CA -0.699 55.688 56.400 -0.022 0.000 0.761 142 E CB 1.164 30.914 29.700 0.083 0.000 1.133 142 E HN 0.225 nan 8.360 nan 0.000 0.409 143 A N 5.068 127.816 122.820 -0.120 0.000 2.425 143 A HA 0.328 4.620 4.320 -0.047 0.000 0.249 143 A C -1.632 175.689 177.584 -0.438 0.000 1.084 143 A CA -0.892 51.011 52.037 -0.224 0.000 0.781 143 A CB 0.110 19.008 19.000 -0.170 0.000 1.019 143 A HN 0.693 nan 8.150 nan 0.000 0.490 144 P HA 0.035 nan 4.420 nan 0.000 0.255 144 P C 0.444 177.476 177.300 -0.448 0.000 1.248 144 P CA 0.283 63.030 63.100 -0.588 0.000 0.807 144 P CB -0.035 31.273 31.700 -0.654 0.000 1.150 145 W N 2.300 123.627 121.300 0.045 0.000 2.392 145 W HA -0.121 4.510 4.660 -0.048 0.000 0.279 145 W C 1.623 178.306 176.519 0.274 0.000 1.225 145 W CA 0.559 57.987 57.345 0.139 0.000 1.233 145 W CB -1.278 28.240 29.460 0.097 0.000 1.122 145 W HN 0.089 nan 8.180 nan 0.000 0.561 146 N N 0.802 119.654 118.700 0.255 0.000 2.449 146 N HA -0.038 4.674 4.740 -0.047 0.000 0.191 146 N C 0.176 175.865 175.510 0.300 0.000 1.161 146 N CA 0.942 54.143 53.050 0.251 0.000 0.863 146 N CB -1.231 37.191 38.487 -0.107 0.000 0.980 146 N HN 0.008 nan 8.380 nan 0.000 0.458 147 T N -3.080 111.572 114.554 0.164 0.000 2.929 147 T HA 0.405 4.727 4.350 -0.047 0.000 0.284 147 T C -0.187 174.302 174.700 -0.351 0.000 1.014 147 T CA -1.130 60.977 62.100 0.011 0.000 1.051 147 T CB 1.059 69.893 68.868 -0.056 0.000 1.028 147 T HN 0.106 nan 8.240 nan 0.000 0.485 148 F N 4.097 123.559 119.950 -0.813 0.000 2.602 148 F HA 0.319 4.817 4.527 -0.048 0.000 0.367 148 F C -1.453 173.932 175.800 -0.691 0.000 1.126 148 F CA -1.734 55.529 58.000 -1.228 0.000 1.321 148 F CB 0.812 39.396 39.000 -0.693 0.000 1.094 148 F HN 0.425 nan 8.300 nan 0.000 0.594 149 P HA 0.123 nan 4.420 nan 0.000 0.243 149 P C -0.768 175.785 177.300 -1.245 0.000 1.672 149 P CA 0.246 62.186 63.100 -1.933 0.000 1.000 149 P CB -0.312 30.250 31.700 -1.898 0.000 1.562 150 Y N -0.896 119.063 120.300 -0.568 0.000 2.887 150 Y HA -0.359 4.166 4.550 -0.041 0.000 0.467 150 Y C 2.116 177.564 175.900 -0.753 0.000 1.192 150 Y CA 1.190 58.996 58.100 -0.491 0.000 2.535 150 Y CB -1.927 36.181 38.460 -0.585 0.000 1.225 150 Y HN 0.092 nan 8.280 nan 0.000 0.630 151 E N 1.298 120.941 120.200 -0.928 0.000 2.160 151 E HA -0.279 4.043 4.350 -0.047 0.000 0.195 151 E C 1.970 178.405 176.600 -0.275 0.000 0.991 151 E CA 2.004 57.967 56.400 -0.728 0.000 0.810 151 E CB -0.260 29.128 29.700 -0.520 0.000 0.742 151 E HN 0.712 nan 8.360 nan 0.000 0.466 152 Q N 0.575 120.256 119.800 -0.199 0.000 2.079 152 Q HA -0.173 4.139 4.340 -0.047 0.000 0.200 152 Q C 2.312 178.164 176.000 -0.247 0.000 0.974 152 Q CA 1.787 57.469 55.803 -0.201 0.000 0.840 152 Q CB -0.056 28.532 28.738 -0.250 0.000 0.898 152 Q HN 0.137 nan 8.270 nan 0.000 0.430 153 K N -0.658 119.512 120.400 -0.383 0.000 2.057 153 K HA -0.111 4.181 4.320 -0.047 0.000 0.206 153 K C 1.902 178.582 176.600 0.133 0.000 1.050 153 K CA 1.749 57.974 56.287 -0.102 0.000 0.935 153 K CB -0.046 32.373 32.500 -0.136 0.000 0.715 153 K HN 0.191 nan 8.250 nan 0.000 0.439 154 T N 0.785 115.356 114.554 0.028 0.000 2.708 154 T HA -0.121 4.201 4.350 -0.047 0.000 0.266 154 T C 1.888 176.425 174.700 -0.271 0.000 1.037 154 T CA 1.473 63.461 62.100 -0.186 0.000 1.146 154 T CB -0.200 68.600 68.868 -0.113 0.000 0.865 154 T HN 0.002 nan 8.240 nan 0.000 0.435 155 V N 0.227 119.973 119.914 -0.280 0.000 2.295 155 V HA -0.168 3.924 4.120 -0.047 0.000 0.246 155 V C 2.066 177.693 176.094 -0.778 0.000 1.049 155 V CA 1.622 63.617 62.300 -0.508 0.000 1.024 155 V CB -0.651 30.867 31.823 -0.510 0.000 0.648 155 V HN 0.470 nan 8.190 nan 0.000 0.447 156 Y N 0.777 120.695 120.300 -0.637 0.000 2.263 156 Y HA -0.116 4.405 4.550 -0.047 0.000 0.292 156 Y C 2.427 178.176 175.900 -0.251 0.000 1.130 156 Y CA 1.917 59.644 58.100 -0.623 0.000 1.179 156 Y CB 0.148 38.527 38.460 -0.135 0.000 0.998 156 Y HN 0.365 nan 8.280 nan 0.000 0.532 157 E N -2.731 117.448 120.200 -0.035 0.000 2.389 157 E HA -0.061 4.261 4.350 -0.047 0.000 0.199 157 E C 1.023 177.664 176.600 0.069 0.000 0.978 157 E CA 0.312 56.774 56.400 0.104 0.000 0.912 157 E CB 0.065 30.034 29.700 0.449 0.000 0.907 157 E HN 0.498 nan 8.360 nan 0.000 0.494 158 Y N 0.217 120.328 120.300 -0.315 0.000 2.422 158 Y HA -0.000 4.523 4.550 -0.045 0.000 0.291 158 Y C 1.950 177.684 175.900 -0.277 0.000 1.144 158 Y CA 0.572 58.409 58.100 -0.438 0.000 1.208 158 Y CB 0.219 38.048 38.460 -1.053 0.000 1.195 158 Y HN -0.218 nan 8.280 nan 0.000 0.535 159 V N -0.198 119.643 119.914 -0.121 0.000 2.273 159 V HA -0.214 3.878 4.120 -0.047 0.000 0.242 159 V C 2.080 178.154 176.094 -0.033 0.000 1.035 159 V CA 1.697 63.952 62.300 -0.075 0.000 1.013 159 V CB -0.843 30.891 31.823 -0.149 0.000 0.652 159 V HN 0.288 nan 8.190 nan 0.000 0.452 160 F N 0.407 120.115 119.950 -0.402 0.000 2.126 160 F HA -0.066 4.434 4.527 -0.046 0.000 0.299 160 F C 0.139 175.778 175.800 -0.267 0.000 1.096 160 F CA 1.055 58.714 58.000 -0.568 0.000 1.255 160 F CB -2.608 35.775 39.000 -1.028 0.000 0.997 160 F HN 0.287 nan 8.300 nan 0.000 0.479 161 P HA -0.142 nan 4.420 nan 0.000 0.219 161 P C 1.342 178.622 177.300 -0.034 0.000 1.146 161 P CA 1.711 64.786 63.100 -0.041 0.000 0.808 161 P CB -0.081 31.566 31.700 -0.088 0.000 0.779 162 R N -0.416 120.046 120.500 -0.063 0.000 2.275 162 R HA 0.150 4.462 4.340 -0.047 0.000 0.199 162 R C 1.143 177.452 176.300 0.015 0.000 0.989 162 R CA 0.510 56.578 56.100 -0.053 0.000 1.016 162 R CB -0.326 29.909 30.300 -0.110 0.000 0.918 162 R HN 0.316 nan 8.270 nan 0.000 0.473 163 I N -1.087 119.526 120.570 0.072 0.000 2.934 163 I HA 0.402 4.544 4.170 -0.047 0.000 0.312 163 I C -2.612 173.584 176.117 0.130 0.000 1.342 163 I CA -2.551 58.816 61.300 0.111 0.000 0.946 163 I CB 0.821 38.922 38.000 0.169 0.000 2.034 163 I HN -0.325 nan 8.210 nan 0.000 0.604 164 P HA 0.116 nan 4.420 nan 0.000 0.268 164 P C 1.060 178.298 177.300 -0.103 0.000 1.204 164 P CA 1.150 64.250 63.100 0.000 0.000 0.768 164 P CB 1.191 32.881 31.700 -0.018 0.000 0.842 165 G N 3.752 112.388 108.800 -0.274 0.000 2.179 165 G HA2 -0.305 3.627 3.960 -0.047 0.000 0.260 165 G HA3 -0.305 3.627 3.960 -0.047 0.000 0.260 165 G C 0.844 175.581 174.900 -0.272 0.000 0.977 165 G CA -0.124 44.800 45.100 -0.293 0.000 0.641 165 G HN 0.594 nan 8.290 nan 0.000 0.533 166 R N -0.481 119.897 120.500 -0.203 0.000 2.466 166 R HA 0.402 4.714 4.340 -0.047 0.000 0.279 166 R C 0.143 176.436 176.300 -0.010 0.000 0.976 166 R CA 0.467 56.528 56.100 -0.066 0.000 1.081 166 R CB 0.184 30.510 30.300 0.043 0.000 1.215 166 R HN 0.718 nan 8.270 nan 0.000 0.546 167 Y N -2.483 117.656 120.300 -0.269 0.000 2.597 167 Y HA 0.657 5.179 4.550 -0.046 0.000 0.340 167 Y C -0.991 174.677 175.900 -0.386 0.000 1.097 167 Y CA -1.580 56.299 58.100 -0.368 0.000 1.037 167 Y CB 1.342 39.304 38.460 -0.830 0.000 1.305 167 Y HN -0.243 nan 8.280 nan 0.000 0.463 168 I N 2.738 123.163 120.570 -0.242 0.000 2.533 168 I HA 0.465 4.607 4.170 -0.047 0.000 0.290 168 I C -1.171 174.811 176.117 -0.224 0.000 1.056 168 I CA -1.356 59.743 61.300 -0.335 0.000 1.057 168 I CB 2.322 40.047 38.000 -0.460 0.000 1.240 168 I HN 0.489 nan 8.210 nan 0.000 0.423 169 V N 5.442 125.274 119.914 -0.138 0.000 2.333 169 V HA 0.274 4.366 4.120 -0.047 0.000 0.274 169 V C -0.222 175.805 176.094 -0.112 0.000 1.028 169 V CA -0.443 61.862 62.300 0.009 0.000 0.851 169 V CB 0.452 32.411 31.823 0.228 0.000 1.000 169 V HN 0.611 nan 8.190 nan 0.000 0.456 170 H N 1.817 120.906 119.070 0.033 0.000 2.495 170 H HA 0.376 4.904 4.556 -0.047 0.000 0.350 170 H C -0.159 175.221 175.328 0.087 0.000 1.202 170 H CA -0.708 55.393 56.048 0.089 0.000 1.322 170 H CB 0.763 30.583 29.762 0.097 0.000 1.544 170 H HN 0.554 nan 8.280 nan 0.000 0.565 171 D N 2.524 122.986 120.400 0.103 0.000 2.443 171 D HA -0.022 4.590 4.640 -0.047 0.000 0.239 171 D C -1.422 174.594 176.300 -0.472 0.000 1.136 171 D CA -1.261 52.488 54.000 -0.417 0.000 0.879 171 D CB 0.773 41.349 40.800 -0.373 0.000 1.195 171 D HN 0.449 nan 8.370 nan 0.000 0.443 172 P HA -0.025 nan 4.420 nan 0.000 0.255 172 P C 0.729 177.675 177.300 -0.590 0.000 1.248 172 P CA 0.352 63.110 63.100 -0.570 0.000 0.807 172 P CB 0.159 31.632 31.700 -0.379 0.000 1.150 173 Y N 1.429 121.470 120.300 -0.432 0.000 2.274 173 Y HA -0.137 4.385 4.550 -0.046 0.000 0.290 173 Y C 2.646 178.357 175.900 -0.316 0.000 1.145 173 Y CA 1.912 59.686 58.100 -0.543 0.000 1.203 173 Y CB -1.960 36.001 38.460 -0.833 0.000 0.984 173 Y HN 0.132 nan 8.280 nan 0.000 0.533 174 T N -3.994 110.469 114.554 -0.151 0.000 3.034 174 T HA 0.145 4.468 4.350 -0.047 0.000 0.248 174 T C 1.500 175.986 174.700 -0.356 0.000 1.040 174 T CA 0.414 62.398 62.100 -0.193 0.000 1.107 174 T CB -0.523 68.313 68.868 -0.055 0.000 0.932 174 T HN 0.279 nan 8.240 nan 0.000 0.474 175 L N 0.268 121.258 121.223 -0.388 0.000 2.638 175 L HA 0.483 4.795 4.340 -0.047 0.000 0.232 175 L C 0.769 177.343 176.870 -0.493 0.000 1.099 175 L CA 0.049 54.630 54.840 -0.430 0.000 0.883 175 L CB 0.417 42.199 42.059 -0.460 0.000 1.136 175 L HN 0.187 nan 8.230 nan 0.000 0.492 176 N N -0.119 118.294 118.700 -0.479 0.000 2.673 176 N HA 0.051 4.763 4.740 -0.047 0.000 0.265 176 N C -1.354 174.153 175.510 -0.006 0.000 1.709 176 N CA -0.291 52.624 53.050 -0.224 0.000 0.792 176 N CB 0.507 38.852 38.487 -0.237 0.000 1.286 176 N HN -0.079 nan 8.380 nan 0.000 0.506 177 C N 2.991 122.297 119.300 0.011 0.000 2.218 177 C HA 0.480 4.912 4.460 -0.047 0.000 0.353 177 C C 0.672 175.803 174.990 0.235 0.000 1.070 177 C CA -0.716 58.390 59.018 0.145 0.000 1.497 177 C CB -1.980 25.801 27.740 0.068 0.000 1.951 177 C HN 0.460 nan 8.230 nan 0.000 0.493 178 I N 6.112 126.886 120.570 0.339 0.000 2.662 178 I HA -0.029 4.113 4.170 -0.047 0.000 0.285 178 I C 1.442 177.616 176.117 0.094 0.000 1.161 178 I CA 0.315 61.698 61.300 0.140 0.000 1.415 178 I CB 0.778 38.786 38.000 0.014 0.000 1.385 178 I HN 0.581 nan 8.210 nan 0.000 0.552 179 V N 7.482 127.409 119.914 0.020 0.000 2.287 179 V HA -0.273 3.819 4.120 -0.047 0.000 0.248 179 V C 2.258 178.328 176.094 -0.039 0.000 1.053 179 V CA 2.034 64.338 62.300 0.008 0.000 1.027 179 V CB -0.283 31.502 31.823 -0.065 0.000 0.646 179 V HN 0.835 nan 8.190 nan 0.000 0.447 180 K N -0.289 120.048 120.400 -0.103 0.000 2.155 180 K HA 0.056 4.349 4.320 -0.047 0.000 0.203 180 K C 2.193 178.626 176.600 -0.278 0.000 1.052 180 K CA 1.248 57.443 56.287 -0.153 0.000 0.948 180 K CB -0.312 32.103 32.500 -0.142 0.000 0.728 180 K HN 0.595 nan 8.250 nan 0.000 0.448 181 A N 0.251 122.861 122.820 -0.350 0.000 1.930 181 A HA -0.057 4.236 4.320 -0.047 0.000 0.215 181 A C 0.477 177.645 177.584 -0.692 0.000 1.176 181 A CA 0.945 52.562 52.037 -0.700 0.000 0.632 181 A CB -0.086 18.497 19.000 -0.695 0.000 0.819 181 A HN 0.248 nan 8.150 nan 0.000 0.445 182 Y N -0.303 119.999 120.300 0.002 0.000 2.525 182 Y HA 0.277 4.799 4.550 -0.047 0.000 0.365 182 Y C -1.768 174.151 175.900 0.032 0.000 0.929 182 Y CA -2.708 55.462 58.100 0.116 0.000 1.196 182 Y CB 0.314 38.996 38.460 0.369 0.000 1.232 182 Y HN 0.278 nan 8.280 nan 0.000 0.613 183 P HA -0.209 nan 4.420 nan 0.000 0.218 183 P C 1.145 178.451 177.300 0.010 0.000 1.149 183 P CA 1.533 64.647 63.100 0.024 0.000 0.817 183 P CB 0.445 32.122 31.700 -0.037 0.000 0.785 184 E N -0.497 119.664 120.200 -0.064 0.000 2.472 184 E HA -0.191 4.132 4.350 -0.047 0.000 0.200 184 E C 1.072 177.544 176.600 -0.213 0.000 1.046 184 E CA 1.144 57.446 56.400 -0.163 0.000 0.871 184 E CB -0.970 28.578 29.700 -0.253 0.000 0.806 184 E HN 0.420 nan 8.360 nan 0.000 0.533 185 H N -0.274 118.844 119.070 0.080 0.000 2.874 185 H HA 0.227 4.755 4.556 -0.047 0.000 0.264 185 H C 2.064 177.429 175.328 0.063 0.000 1.007 185 H CA 0.403 56.486 56.048 0.058 0.000 1.207 185 H CB 0.630 30.431 29.762 0.066 0.000 1.487 185 H HN 0.013 nan 8.280 nan 0.000 0.505 186 V N 2.470 122.489 119.914 0.174 0.000 2.332 186 V HA -0.313 3.779 4.120 -0.047 0.000 0.248 186 V C 2.536 178.682 176.094 0.086 0.000 1.055 186 V CA 2.320 64.696 62.300 0.126 0.000 1.038 186 V CB -0.415 31.489 31.823 0.135 0.000 0.651 186 V HN 0.504 nan 8.190 nan 0.000 0.450 187 K N 0.231 120.680 120.400 0.081 0.000 2.113 187 K HA -0.235 4.057 4.320 -0.047 0.000 0.208 187 K C 1.208 177.842 176.600 0.058 0.000 1.047 187 K CA 2.185 58.510 56.287 0.064 0.000 0.928 187 K CB -0.368 32.163 32.500 0.052 0.000 0.716 187 K HN 0.381 nan 8.250 nan 0.000 0.446 188 D N 0.783 121.227 120.400 0.073 0.000 2.349 188 D HA 0.189 4.801 4.640 -0.047 0.000 0.214 188 D C 0.133 176.461 176.300 0.048 0.000 1.063 188 D CA 0.148 54.197 54.000 0.081 0.000 0.847 188 D CB 0.547 41.413 40.800 0.110 0.000 0.933 188 D HN 0.379 nan 8.370 nan 0.000 0.513 189 A N 0.501 123.308 122.820 -0.022 0.000 2.332 189 A HA 0.268 4.560 4.320 -0.047 0.000 0.258 189 A C 1.073 178.439 177.584 -0.364 0.000 1.087 189 A CA -0.332 51.608 52.037 -0.162 0.000 0.802 189 A CB 0.715 19.637 19.000 -0.130 0.000 1.042 189 A HN 0.140 nan 8.150 nan 0.000 0.489 190 L N 0.587 121.371 121.223 -0.731 0.000 2.121 190 L HA 0.363 4.675 4.340 -0.047 0.000 0.200 190 L C -0.128 176.214 176.870 -0.880 0.000 1.077 190 L CA 1.300 55.520 54.840 -1.033 0.000 0.766 190 L CB -0.230 40.766 42.059 -1.772 0.000 0.931 190 L HN 0.555 nan 8.230 nan 0.000 0.452 191 F N 0.235 119.881 119.950 -0.506 0.000 2.404 191 F HA 0.483 4.983 4.527 -0.044 0.000 0.354 191 F C -0.152 175.398 175.800 -0.416 0.000 1.122 191 F CA -1.149 56.575 58.000 -0.460 0.000 1.080 191 F CB 0.962 39.713 39.000 -0.414 0.000 1.131 191 F HN -0.391 nan 8.300 nan 0.000 0.471 192 V N 3.369 123.064 119.914 -0.366 0.000 2.398 192 V HA 0.272 4.365 4.120 -0.047 0.000 0.286 192 V C -0.504 175.459 176.094 -0.218 0.000 1.026 192 V CA -0.792 61.282 62.300 -0.378 0.000 0.868 192 V CB 1.317 32.733 31.823 -0.678 0.000 0.982 192 V HN 0.758 nan 8.190 nan 0.000 0.443 193 H N 5.161 124.156 119.070 -0.126 0.000 2.541 193 H HA 0.459 4.987 4.556 -0.047 0.000 0.316 193 H C 0.149 175.448 175.328 -0.048 0.000 1.043 193 H CA -0.933 55.083 56.048 -0.054 0.000 1.232 193 H CB 1.196 30.956 29.762 -0.004 0.000 1.406 193 H HN 0.640 nan 8.280 nan 0.000 0.469 194 M N 5.487 125.221 119.600 0.224 0.000 3.533 194 M HA 0.091 4.544 4.480 -0.047 0.000 0.217 194 M C -0.201 176.107 176.300 0.014 0.000 1.269 194 M CA -0.257 55.049 55.300 0.009 0.000 1.435 194 M CB -0.257 32.288 32.600 -0.092 0.000 1.105 194 M HN 0.465 nan 8.290 nan 0.000 0.555 195 C N 1.859 121.105 119.300 -0.091 0.000 2.576 195 C HA 0.723 5.155 4.460 -0.047 0.000 0.401 195 C C 1.024 175.944 174.990 -0.118 0.000 1.314 195 C CA 1.022 59.911 59.018 -0.215 0.000 1.855 195 C CB -1.171 26.178 27.740 -0.652 0.000 2.537 195 C HN 0.979 nan 8.230 nan 0.000 0.578 199 R N 2.688 123.228 120.500 0.067 0.000 2.080 199 R HA 0.009 4.321 4.340 -0.047 0.000 0.236 199 R C 2.558 178.927 176.300 0.115 0.000 1.137 199 R CA 2.208 58.402 56.100 0.158 0.000 0.943 199 R CB -0.812 29.640 30.300 0.253 0.000 0.846 199 R HN 0.699 nan 8.270 nan 0.000 0.431 200 A N 0.793 123.661 122.820 0.080 0.000 1.902 200 A HA -0.198 4.094 4.320 -0.047 0.000 0.217 200 A C 2.411 180.019 177.584 0.040 0.000 1.181 200 A CA 2.130 54.204 52.037 0.062 0.000 0.623 200 A CB -1.099 17.929 19.000 0.047 0.000 0.818 200 A HN 0.482 nan 8.150 nan 0.000 0.443 201 E N 0.315 120.525 120.200 0.017 0.000 2.085 201 E HA -0.247 4.075 4.350 -0.047 0.000 0.194 201 E C 2.125 178.724 176.600 -0.001 0.000 0.994 201 E CA 1.584 57.987 56.400 0.006 0.000 0.801 201 E CB -0.645 nan 29.700 nan 0.000 0.743 201 E HN 0.782 nan 8.360 nan 0.000 0.453 202 R N -0.281 120.170 120.500 -0.082 0.000 2.066 202 R HA 0.002 4.314 4.340 -0.047 0.000 0.232 202 R C 2.735 179.045 176.300 0.017 0.000 1.131 202 R CA 1.632 57.630 56.100 -0.170 0.000 0.955 202 R CB -0.739 29.132 30.300 -0.715 0.000 0.851 202 R HN 0.620 nan 8.270 nan 0.000 0.432 203 D N 1.159 121.620 120.400 0.102 0.000 2.123 203 D HA -0.207 4.405 4.640 -0.047 0.000 0.196 203 D C 1.786 178.126 176.300 0.067 0.000 0.992 203 D CA 1.312 55.391 54.000 0.131 0.000 0.833 203 D CB -0.405 40.473 40.800 0.130 0.000 0.954 203 D HN 0.410 nan 8.370 nan 0.000 0.455 204 E N -0.889 119.344 120.200 0.056 0.000 2.085 204 E HA -0.242 4.080 4.350 -0.047 0.000 0.194 204 E C 2.092 178.708 176.600 0.027 0.000 0.994 204 E CA 1.022 57.442 56.400 0.034 0.000 0.801 204 E CB -0.231 29.491 29.700 0.036 0.000 0.743 204 E HN 0.734 nan 8.360 nan 0.000 0.453 205 H N -0.342 118.709 119.070 -0.033 0.000 2.321 205 H HA -0.081 4.447 4.556 -0.047 0.000 0.300 205 H C 0.983 176.250 175.328 -0.101 0.000 1.087 205 H CA 0.842 56.863 56.048 -0.045 0.000 1.319 205 H CB 0.171 29.919 29.762 -0.024 0.000 1.379 205 H HN 0.073 nan 8.280 nan 0.000 0.501 206 M N 0.000 119.605 119.600 0.008 0.000 2.572 206 M HA 0.000 4.452 4.480 -0.047 0.000 0.227 206 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 206 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 206 M HN 0.000 nan 8.290 nan 0.000 0.411